Computing Bulk Phase Resonance Raman Spectra from ab Initio Molecular Dynamics and Real-Time TDDFT

2019 ◽  
Vol 15 (7) ◽  
pp. 3901-3905 ◽  
Author(s):  
Martin Brehm ◽  
Martin Thomas
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Real Time ◽  
Raman Spectra ◽  
Resonance Raman ◽  
Bulk Phase ◽  
Ab Initio Molecular Dynamics ◽  
Resonance Raman Spectra ◽  
Phase Resonance

scholarly journals Full Assignment of Ab-Initio Raman Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to Cyclohexane Molecule in Gas Phase

Micromachines ◽  
2021 ◽  
Vol 12 (10) ◽  
pp. 1212
Author(s):  
Pouya Partovi-Azar ◽  
Thomas Kühne
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Gas Phase ◽  
Raman Spectra ◽  
Predictive Power ◽  
Ab Initio Molecular Dynamics ◽  
Spatial Spread ◽  
Wannier Functions ◽  
Different Types ◽  
Cross Correlations

We demonstrate how to fully ascribe Raman peaks simulated using ab initio molecular dynamics to specific vibrations in the structure at finite temperatures by means of Wannier functions. Here, we adopt our newly introduced method for the simulation of the Raman spectra in which the total polarizability of the system is expressed as a sum over Wannier polarizabilities. The assignment is then based on the calculation of partial Raman activities arising from self- and/or cross-correlations between different types of Wannier functions in the system. Different types of Wannier functions can be distinguished based on their spatial spread. To demonstrate the predictive power of this approach, we applied it to the case of a cyclohexane molecule in the gas phase and were able to fully assign the simulated Raman peaks.

Ultraviolet resonance Raman spectra and ab initio vibrational analyses of 1,4-benzoquinone: reassignments of the ν2 and ν3 bands

1996 ◽  
Vol 262 (5) ◽  
pp. 643-648 ◽  
Author(s):  
Xiaojie Zhao ◽  
Hiroshi Imahori ◽  
Chang-Guo Zhan ◽  
Yasuhisa Mizutani ◽  
Yoshiteru Sakata ◽  
...  
Keyword(s):  
Ab Initio ◽  
Raman Spectra ◽  
Resonance Raman ◽  
Resonance Raman Spectra ◽  
Ultraviolet Resonance Raman
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